Arctinone B

Details

• Internal ID: bdc0bd59-a398-4be6-9c61-a24c0502226a
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanone
• SMILES (Canonical): CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C
• SMILES (Isomeric): CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C
• InChI: InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3
• InChI Key: UPOWHCBUDJLAIB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀OS₂
• Molecular Weight: 246.40 g/mol
• Exact Mass: 246.01730729 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 3.80

Synonyms

• UNII-40J0WA6649
• 102054-40-0
• 40J0WA6649
• Ethanone, 1-(5'-(1-propynyl)(2,2'-bithiophen)-5-yl)-
• Ethanone, 1-(5'-(1-propyn-1-yl)(2,2'-bithiophen)-5-yl)-
• DTXSID70144566
• RefChem:28175
• DTXCID5067057
• Arctinone
• Q27258334
• 1-[5'-(1-propyn-1-yl)-[2,2'-bithiophen]-5-yl]-ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.60%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.60%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.62%	91.11%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	81.07%	81.58%

Plants that contains it

• Arctium lappa
• Echinops setifer
• Leuzea uniflora
• Tagetes erecta

Cross-Links

• PubChem: 10014817
• NPASS: NPC134879
• LOTUS: LTS0145302
• wikiData: Q27258334